N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 406592
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N(C1CN2CCC1CC2)(Cc1c(c(c(cn1)C)OC)C)Cc1cnccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-16-11-24-20(17(2)22(16)27-3)14-26(13-18-5-4-8-23-12-18)21-15-25-9-6-19(21)7-10-25/h4-5,8,11-12,19,21H,6-7,9-10,13-15H2,1-3H3
• InChIKey: WCQRPPBMQLCKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-(3-pyridinylmethyl)quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6236525
• LogD (pH = 7.4): 0.86971146
• Log P: 2.5300632
• 摩尔折射率: 108.8932 cm^3
• 极化性: 42.347847 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.86
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6